PC-Compounds ::= { { id { id cid 70697687 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { br, br, cl, f, f, f, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29 }, aid2 { 27, 28, 24, 30, 30, 30, 20, 21, 15, 16, 19, 17, 18, 20, 13, 14, 20, 21, 22, 41, 27, 28, 17, 31, 32, 18, 33, 34, 35, 36, 37, 38, 21, 39, 40, 23, 24, 25, 42, 26, 29, 30, 29, 43, 28, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 93231, 10, -4 }, { 7971, 10, -3 }, { -39384, 10, -4 }, { -76851, 10, -4 }, { -65928, 10, -4 }, { -57278, 10, -4 }, { 41583, 10, -4 }, { -21147, 10, -4 }, { 5775, 10, -4 }, { 30852, 10, -4 }, { 54368, 10, -4 }, { -26436, 10, -4 }, { 65299, 10, -4 }, { 56755, 10, -4 }, { 6992, 10, -4 }, { 18396, 10, -4 }, { 18162, 10, -4 }, { 30063, 10, -4 }, { -5227, 10, -4 }, { 41831, 10, -4 }, { -18434, 10, -4 }, { -39414, 10, -4 }, { -45299, 10, -4 }, { -46309, 10, -4 }, { -5808, 10, -3 }, { -59089, 10, -4 }, { 75193, 10, -4 }, { 70017, 10, -4 }, { -64974, 10, -4 }, { -64377, 10, -4 }, { 9049, 10, -4 }, { -2317, 10, -4 }, { 20683, 10, -4 }, { 17555, 10, -4 }, { 19193, 10, -4 }, { 15761, 10, -4 }, { 28767, 10, -4 }, { 39326, 10, -4 }, { -4817, 10, -4 }, { -4771, 10, -4 }, { -22766, 10, -4 }, { -40626, 10, -4 }, { -64594, 10, -4 }, { -74935, 10, -4 } }, y { { -6646, 10, -4 }, { 2667, 10, -3 }, { -36707, 10, -4 }, { 15946, 10, -4 }, { 24574, 10, -4 }, { 24868, 10, -4 }, { -16428, 10, -4 }, { 12938, 10, -4 }, { 1217, 10, -4 }, { -247, 10, -4 }, { -1983, 10, -4 }, { -9788, 10, -4 }, { -9993, 10, -4 }, { 11078, 10, -4 }, { -6502, 10, -4 }, { 81, 10, -3 }, { -764, 10, -4 }, { 6339, 10, -4 }, { -3898, 10, -4 }, { -7016, 10, -4 }, { 1021, 10, -4 }, { -9413, 10, -4 }, { 3009, 10, -4 }, { -21116, 10, -4 }, { 3728, 10, -4 }, { -20398, 10, -4 }, { -1547, 10, -4 }, { 11217, 10, -4 }, { -7976, 10, -4 }, { 17004, 10, -4 }, { -17074, 10, -4 }, { -6051, 10, -4 }, { -9491, 10, -4 }, { 6824, 10, -4 }, { -6659, 10, -4 }, { 951, 10, -3 }, { 17074, 10, -4 }, { 4833, 10, -4 }, { -14798, 10, -4 }, { 277, 10, -4 }, { -19169, 10, -4 }, { 12498, 10, -4 }, { -29424, 10, -4 }, { -7634, 10, -4 } }, z { { -2484, 10, -4 }, { 3595, 10, -4 }, { 3426, 10, -4 }, { -12029, 10, -4 }, { 4675, 10, -4 }, { -15211, 10, -4 }, { -16386, 10, -4 }, { 12081, 10, -4 }, { 10642, 10, -4 }, { -3245, 10, -4 }, { -4959, 10, -4 }, { 9498, 10, -4 }, { -6047, 10, -4 }, { -2197, 10, -4 }, { -1805, 10, -4 }, { 18152, 10, -4 }, { -10482, 10, -4 }, { 9878, 10, -4 }, { 18804, 10, -4 }, { -8543, 10, -4 }, { 13139, 10, -4 }, { 3863, 10, -4 }, { 1493, 10, -4 }, { 691, 10, -4 }, { -4048, 10, -4 }, { -4851, 10, -4 }, { -3083, 10, -4 }, { -758, 10, -4 }, { -7221, 10, -4 }, { -6588, 10, -4 }, { 34, 10, -3 }, { -7573, 10, -4 }, { 21202, 10, -4 }, { 27284, 10, -4 }, { -19655, 10, -4 }, { -13491, 10, -4 }, { 8077, 10, -4 }, { 15495, 10, -4 }, { 19906, 10, -4 }, { 28952, 10, -4 }, { 10926, 10, -4 }, { 3668, 10, -4 }, { -7384, 10, -4 }, { -11545, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C2D700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 688511, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55878, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10429389 143 18411418445175220264", "10670039 82 18187358836279908631", "10835480 77 18342739623987292092", "11089746 13 17313105297588509180", "11135926 11 17846509105750289159", "11315181 36 17775571961721910611", "11719270 70 17988925566174135750", "12082328 90 18333730247453449799", "12373685 5 18339924810402812338", "13690498 29 18198056079475761639", "13914758 101 18114180835218462568", "13947920 75 18113054922363661181", "14251764 18 12540695946472911704", "14294032 229 16515958147896976276", "150020 25 18272652368293693836", "15183329 4 18260825982243549635", "15461852 350 18335709360183532158", "1577012 14 17603577513619692707", "20505436 4 17749383733921899979", "21033650 10 18333449829523569049", "21095123 145 8574423232275620360", "21223535 225 17748820809142092421", "21298829 104 17530965774253407458", "21315759 40 13326859928918791294", "21756936 100 17313107441462888627", "21774942 28 18040713637230573436", "21792961 116 18273497875608501187", "23389318 12 15267054874627754264", "23559900 14 18202279221484187361", "23569943 247 12677532290812684348", "24771293 8 17604148250855795732", "2838139 119 16081368574625275535", "3009799 131 18261114080075719864", "3633792 109 18335705997345751114", "395649 100 18343585135438635657", "4073 2 18410015463367971010", "4093350 32 17313660461135729258", "4098825 35 18410571794881868476", "44880568 143 18409737270025875620", "4625314 4 18341615932542777462", "474113 269 18262515876767862610", "5104073 3 14201976703943502800", "5385378 56 15936404503680579272", "5969126 39 16200153162449840305", "6009941 240 18411421712970014903", "6201320 215 17677318404184063788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56769, 10, -2 }, { 2806, 10, -2 }, { 258, 10, -2 }, { 136, 10, -2 }, { 2607, 10, -2 }, { 15, 10, -2 }, { -29, 10, -2 }, { -716, 10, -2 }, { 832, 10, -2 }, { -387, 10, -2 }, { 3, 10, -1 }, { -42, 10, -2 }, { -12, 10, -2 }, { 216, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1168381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3336, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 185, 74, 107, 146, 115, 91, 52, 54, 165, 153, 62, 166, 171, 136, 25, 119, 158, 141, 80, 37, 90, 175, 137, 148, 178, 88, 75, 113, 76, 69, 61, 132, 97, 46, 85, 156, 14, 114, 50, 59, 145, 56, 112, 13, 161, 125, 17, 71, 130, 192, 142, 42, 169, 179, 92, 26, 181, 103, 55, 33, 150, 144, 163, 82, 64, 29, 168, 126, 53, 6, 98, 84, 159, 35, 172, 8, 31, 134, 118, 81, 48, 100, 189, 16, 27, 129, 131, 89, 139, 184, 32, 143, 36, 23, 154, 73, 133, 180, 28, 39, 49, 58, 106, 96, 66, 186, 21, 79, 70, 174, 10, 60, 104, 93, 7, 87, 188, 110, 116, 83, 191, 120, 47, 127, 68, 57, 128, 67, 187, 138, 190, 101, 105, 94, 108, 177, 193, 164, 117, 65, 44, 99, 12, 41, 38, 135, 63, 197, 102, 122, 157, 111, 40, 1, 5, 140, 149, 151, 34, 121, 196, 43, 173, 22, 72, 123, 147, 176, 170, 194, 11, 51, 77, 182, 15, 24, 124, 167, 18, 162, 195, 45, 155, 30, 160, 152, 86, 4, 3, 95, 78, 109, 20, 19, 183, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.06", "10 -0.66", "11 0.83", "12 -0.55", "13 -0.71", "14 -0.71", "15 0.27", "16 0.27", "17 0.3", "18 0.3", "19 0.33", "2 -0.06", "20 0.64", "21 0.57", "22 0.12", "23 -0.15", "24 0.18", "25 -0.14", "26 -0.15", "27 0.35", "28 0.35", "29 -0.15", "3 -0.18", "30 1.16", "4 -0.34", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.34", "6 -0.34", "7 -0.57", "8 -0.57", "9 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 hydrophobe", "1 12 donor", "1 13 acceptor", "1 14 acceptor", "1 2 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 11 13 14 27 28 rings", "6 22 23 24 25 26 29 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }